#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009498
_chemical_name 'Borcarite'
loop_
_publ_author_name
'Burns P C'
'Hawthorne F C'
_journal_name_full "Mineralogical Magazine"
_journal_volume 59
_journal_year 1995
_journal_page_first 297
_journal_page_last 304
_publ_section_title
;
 Hydrogen bonding in borcarite, an unusual borate-carbonate mineral
 Locality: Yakutskaya, Russia
;
_chemical_formula_sum 'Ca4 Mg B4 C2 O18 H6'
_cell_length_a 17.840
_cell_length_b 8.380
_cell_length_c 4.445
_cell_angle_alpha 90
_cell_angle_beta 102.04
_cell_angle_gamma 90
_cell_volume 649.906
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca   0.15543   0.23368   0.15480 ?
Mg   0.00000   0.00000   0.00000 ?
B1   0.00000   0.24000   0.50000 ?
B2   0.09480   0.00000   0.61710 ?
C   0.30480   0.00000   0.25150 ?
O1   0.09940   0.00000   0.30710 ?
O2   0.05513   0.14270   0.72040 ?
O-h3   0.04149   0.33850   0.30950 ?
O4   0.21500   0.36540   0.64870 ?
O-h5   0.17430   0.00000   0.82360 ?
O6   0.34410   0.00000   0.03980 ?
H1   0.00500   0.35500   0.12700   0.03000
H2   0.21200   0.00000   0.69800   0.03000